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ASINEX-ZINC00101568

 MMsINC code: MMs00075049
Type: Neutral
Formula: C18H24N2O2
SMILES:   O1C(CN(CC1C)Cc1c(nc2c(cc(cc2)C)c1O)C)C
InChI:   InChI=1/C18H24N2O2/c1-11-5-6-17-15(7-11)18(21)16(14(4)19-17)10-20-8-12(2)22-13(3)9-20/h5-7,12-13H,8-10H2,1-4H3,(H,19,21)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.21613  SlogP: 3.43284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121231  Sterimol/B1: 2.18213  Sterimol/B2: 3.9699  Sterimol/B3: 4.50228
  Sterimol/B4: 7.31997  Sterimol/L: 15.8603 
 
 Surface and Volume Properties
  Accessible surface: 546.889  Positive charged surface: 370.723  Negative charged surface: 171.541  Volume: 303.875
  Hydrophobic surface: 437.856  Hydrophilic surface: 109.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00075050
ASINEX-ZINC00101568